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	hartrees
Energy at 0K	-592.781935
Energy at 298.15K	-592.794144
Nuclear repulsion energy	312.074442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	2958	27.87
2	A	3232	2942	57.20
3	A	3213	2924	72.49
4	A	3211	2922	53.36
5	A	3202	2914	19.97
6	A	3193	2906	28.93
7	A	3179	2893	6.52
8	A	3165	2881	25.42
9	A	3158	2874	58.44
10	A	3152	2868	14.18
11	A	1632	1485	0.43
12	A	1615	1470	5.54
13	A	1611	1466	3.30
14	A	1609	1465	5.09
15	A	1606	1462	2.54
16	A	1539	1400	2.45
17	A	1508	1372	1.80
18	A	1478	1345	0.80
19	A	1444	1314	0.06
20	A	1423	1295	4.13
21	A	1401	1275	26.82
22	A	1345	1224	3.56
23	A	1307	1189	4.30
24	A	1258	1145	0.87
25	A	1189	1082	0.08
26	A	1162	1058	2.02
27	A	1118	1018	4.27
28	A	1096	998	0.22
29	A	1051	956	1.90
30	A	1026	934	2.09
31	A	955	869	0.57
32	A	929	846	1.51
33	A	905	824	1.58
34	A	747	680	3.49
35	A	687	625	4.08
36	A	566	515	0.44
37	A	496	451	0.05
38	A	440	400	0.52
39	A	305	278	0.85
40	A	272	247	0.14
41	A	257	234	0.15
42	A	96	87	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.270	0.124	0.211
H2	-2.219	0.014	1.287
H3	-2.841	1.020	-0.018
H4	-2.813	-0.724	-0.188
S5	0.122	-1.285	-0.069
C6	1.666	-0.372	0.282
H7	2.486	-0.839	-0.241
H8	1.868	-0.415	1.343
C9	-0.879	0.223	-0.394
H10	-0.969	0.321	-1.468
C11	1.418	1.064	-0.176
H12	1.582	1.138	-1.246
H13	2.102	1.752	0.308
C14	-0.038	1.379	0.143
H15	-0.356	2.321	-0.291
H16	-0.170	1.452	1.218

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0829	1.0856	1.0831	2.7902	3.9680	4.8743	4.3247	1.5207	2.1334	3.8262	4.2417	4.6664	2.5621	2.9562	2.6815
H2	1.0829		1.7605	1.7531	3.0000	4.0306	5.0197	4.1098	2.1595	3.0405	4.0581	4.7033	4.7584	2.8154	3.3579	2.5037
H3	1.0856	1.7605		1.7520	3.7531	4.7258	5.6462	5.1072	2.1504	2.4687	4.2621	4.5915	5.0071	2.8305	2.8177	2.9744
H4	1.0831	1.7531	1.7520		2.9901	4.5172	5.3009	4.9353	2.1637	2.4762	4.5937	4.8892	5.5256	3.4980	3.9136	3.7013
S5	2.7902	3.0000	3.7531	2.9901		1.8277	2.4126	2.4086	1.8386	2.3930	2.6849	3.0641	3.6445	2.6768	3.6435	3.0385
C6	3.9680	4.0306	4.7258	4.5172	1.8277		1.0795	1.0809	2.6992	3.2382	1.5273	2.1499	2.1680	2.4468	3.4156	2.7523
H7	4.8743	5.0197	5.6462	5.3009	2.4126	1.0795		1.7526	3.5320	3.8458	2.1830	2.3950	2.6758	3.3819	4.2503	3.7996
H8	4.3247	4.1098	5.1072	4.9353	2.4086	1.0809	1.7526		3.3122	4.0614	2.1669	3.0322	2.4120	2.8792	3.8857	2.7671
C9	1.5207	2.1595	2.1504	2.1637	1.8386	2.6992	3.5320	3.3122		1.0824	2.4557	2.7601	3.4224	1.5269	2.1638	2.1476
H10	2.1334	3.0405	2.4687	2.4762	2.3930	3.2382	3.8458	4.0614	1.0824		2.8145	2.6881	3.8252	2.1409	2.4001	3.0225
C11	3.8262	4.0581	4.2621	4.5937	2.6849	1.5273	2.1830	2.1669	2.4557	2.8145		1.0847	1.0837	1.5235	2.1776	2.1490
H12	4.2417	4.7033	4.5915	4.8892	3.0641	2.1499	2.3950	3.0322	2.7601	2.6881	1.0847		1.7494	2.1472	2.4632	3.0398
H13	4.6664	4.7584	5.0071	5.5256	3.6445	2.1680	2.6758	2.4120	3.4224	3.8252	1.0837	1.7494		2.1780	2.5933	2.4659
C14	2.5621	2.8154	2.8305	3.4980	2.6768	2.4468	3.3819	2.8792	1.5269	2.1409	1.5235	2.1472	2.1780		1.0846	1.0858
H15	2.9562	3.3579	2.8177	3.9136	3.6435	3.4156	4.2503	3.8857	2.1638	2.4001	2.1776	2.4632	2.5933	1.0846		1.7508
H16	2.6815	2.5037	2.9744	3.7013	3.0385	2.7523	3.7996	2.7671	2.1476	3.0225	2.1490	3.0398	2.4659	1.0858	1.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.973	C1	C9	H10	108.914
C1	C9	C14	114.426	H2	C1	H3	108.559
H2	C1	H4	108.069	H2	C1	C9	110.966
H3	C1	H4	107.772	H3	C1	C9	110.075
H4	C1	C9	111.292	S5	C6	H7	109.458
S5	C6	H8	109.097	S5	C6	C11	105.963
S5	C9	H10	107.157	S5	C9	C14	105.001
C6	S5	C9	94.820	C6	C11	H12	109.622
C6	C11	H13	111.126	C6	C11	C14	106.644
H7	C6	H8	108.435	H7	C6	C11	112.606
H8	C6	C11	111.213	C9	C14	C11	107.228
C9	C14	H15	110.765	C9	C14	H16	109.403
H10	C9	C14	109.073	C11	C14	H15	112.123
C11	C14	H16	109.757	H12	C11	H13	107.557
H12	C11	C14	109.675	H13	C11	C14	112.211
H15	C14	H16	107.552

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: HF/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.290	-0.262	0.180	-0.489
2	H	0.100	0.044	-0.043	0.113
3	H	0.095	0.036	-0.058	0.097
4	H	0.110	0.108	-0.046	0.167
5	S	-0.195	-0.403	-0.100	-0.377
6	C	-0.149	0.198	0.031	0.031
7	H	0.119	0.024	-0.021	0.084
8	H	0.112	0.011	-0.032	0.077
9	C	-0.046	0.306	0.021	0.333
10	H	0.122	-0.022	-0.042	0.011
11	C	-0.213	-0.241	0.164	-0.321
12	H	0.102	0.062	-0.059	0.107
13	H	0.114	0.057	-0.054	0.102
14	C	-0.191	0.085	0.157	-0.024
15	H	0.112	-0.012	-0.057	0.029
16	H	0.097	0.008	-0.061	0.060

	x	y	z	Total
	0.391	2.142	-0.003	2.177
CHELPG
AIM	0.196	0.553	-0.033	0.587
ESP	0.380	2.141	-0.018	2.174

	x	y	z
x	12.114	-0.091	0.262
y	-0.091	10.940	-0.051
z	0.262	-0.051	8.673

<r²>	203.139
(<r²>)^1/2	14.253

All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)